4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C20H16FN7O2S — CID 88864757

IUPAC4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILES[C-]#[N+]c1cnc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc1-c1c[nH]c2ncc(F)cc12
InChIInChI=1S/C20H16FN7O2S/c1-11(12-3-5-14(6-4-12)31(22,29)30)27-20-26-10-17(23-2)18(28-20)16-9-25-19-15(16)7-13(21)8-24-19/h3-11H,1H3,(H,24,25)(H2,22,29,30)(H,26,27,28)/t11-/m1/s1
InChIKeyMRFLFTLNVAWPHE-LLVKDONJSA-N
MW437.46 g/mol
LogP3.53
Rot. Bonds5

About 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 88864757) has the molecular formula C20H16FN7O2S and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID88864757
Molecular FormulaC20H16FN7O2S
Molecular Weight437.46 g/mol
Exact Mass437.11
IUPAC Name4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILES[C-]#[N+]c1cnc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc1-c1c[nH]c2ncc(F)cc12
InChIInChI=1S/C20H16FN7O2S/c1-11(12-3-5-14(6-4-12)31(22,29)30)27-20-26-10-17(23-2)18(28-20)16-9-25-19-15(16)7-13(21)8-24-19/h3-11H,1H3,(H,24,25)(H2,22,29,30)(H,26,27,28)/t11-/m1/s1
InChIKeyMRFLFTLNVAWPHE-LLVKDONJSA-N
XLogP3.53
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 88864757) is 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide is [C-]#[N+]c1cnc(N[C@H](C)c2ccc(S(N)(=O)=O)cc2)nc1-c1c[nH]c2ncc(F)cc12.
What is the InChIKey of 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is MRFLFTLNVAWPHE-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16FN7O2S/c1-11(12-3-5-14(6-4-12)31(22,29)30)27-20-26-10-17(23-2)18(28-20)16-9-25-19-15(16)7-13(21)8-24-19/h3-11H,1H3,(H,24,25)(H2,22,29,30)(H,26,27,28)/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 437.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-isocyanopyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 88864757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).